2-chloro-N-(7-methyloctylcarbamoyl)propanamide

C13H25ClN2O2 — CID 114004357

IUPAC2-chloro-N-(7-methyloctylcarbamoyl)propanamide
SMILESCC(C)CCCCCCNC(=O)NC(=O)C(C)Cl
InChIInChI=1S/C13H25ClN2O2/c1-10(2)8-6-4-5-7-9-15-13(18)16-12(17)11(3)14/h10-11H,4-9H2,1-3H3,(H2,15,16,17,18)
InChIKeySHPGFZZRBYDGHP-UHFFFAOYSA-N
MW276.81 g/mol
LogP3.05
Rot. Bonds8

About 2-chloro-N-(7-methyloctylcarbamoyl)propanamide

2-chloro-N-(7-methyloctylcarbamoyl)propanamide (PubChem CID 114004357) has the molecular formula C13H25ClN2O2 and a molecular weight of 276.81 g/mol. Its IUPAC name is 2-chloro-N-(7-methyloctylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-chloro-N-(7-methyloctylcarbamoyl)propanamide
PubChem CID114004357
Molecular FormulaC13H25ClN2O2
Molecular Weight276.81 g/mol
Exact Mass276.16
IUPAC Name2-chloro-N-(7-methyloctylcarbamoyl)propanamide
SMILESCC(C)CCCCCCNC(=O)NC(=O)C(C)Cl
InChIInChI=1S/C13H25ClN2O2/c1-10(2)8-6-4-5-7-9-15-13(18)16-12(17)11(3)14/h10-11H,4-9H2,1-3H3,(H2,15,16,17,18)
InChIKeySHPGFZZRBYDGHP-UHFFFAOYSA-N
XLogP3.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(2-chloropropanoylcarbamoylamino)pentanamide
CID 106239873
1-methyl-3-(7-methyloctyl)urea
CID 71899901
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea
CID 154630259
2-chloro-N-(3-propoxypropylcarbamoyl)propanamide
CID 82943855
2-hydroxy-N-(7-methyloctyl)acetamide
CID 134467211
1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea
CID 156566869
5-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 113287624
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
2-(7-methyloctylamino)-2-oxoacetic acid
CID 104766982
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
2-(methylamino)-N-(8-methylnonyl)acetamide
CID 170791103

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(7-methyloctylcarbamoyl)propanamide?
The IUPAC name of 2-chloro-N-(7-methyloctylcarbamoyl)propanamide (CID 114004357) is 2-chloro-N-(7-methyloctylcarbamoyl)propanamide.
What is the SMILES notation for 2-chloro-N-(7-methyloctylcarbamoyl)propanamide?
The canonical SMILES for 2-chloro-N-(7-methyloctylcarbamoyl)propanamide is CC(C)CCCCCCNC(=O)NC(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-(7-methyloctylcarbamoyl)propanamide?
The InChIKey is SHPGFZZRBYDGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClN2O2/c1-10(2)8-6-4-5-7-9-15-13(18)16-12(17)11(3)14/h10-11H,4-9H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 2-chloro-N-(7-methyloctylcarbamoyl)propanamide?
2-chloro-N-(7-methyloctylcarbamoyl)propanamide has a molecular weight of 276.81 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(7-methyloctylcarbamoyl)propanamide is sourced from PubChem (CID 114004357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).